Adsorption of antiretroviral drugs, efavirenz and nevirapine from aqueous solution by graphene wool : kinetic, equilibrium, thermodynamic and computational studies

dc.contributor.authorAdeola, Adedapo Oluwasanu
dc.contributor.authorDe Lange, Jurgens Hendrik
dc.contributor.authorForbes, Patricia B.C.
dc.contributor.emailpatricia.forbes@up.ac.zaen_ZA
dc.date.accessioned2022-03-25T07:44:09Z
dc.date.available2022-03-25T07:44:09Z
dc.date.issued2021-12
dc.description.abstractThe increasing concentrations of pharmaceutical and personal care products in water bodies have attracted attention due to the risk of non-target exposures. The application of any graphene-based material for the remediation of antiretroviral drug contamination has not been reported, therefore graphene wool was synthesized by chemical vapour deposition as adsorbent for the removal of efavirenz (EFV) and nevirapine (NVP) from water. Results revealed that adsorption of EFV was best fitted to the intraparticle diffusion model, with multi-linearity (multiple adsorption steps). The pseudo-second-order model best describes GW-NVP interaction. Isotherm parameters revealed that Sips and Freundlich model best fit GW-EFV and GW-NVP interactions, with the least value of SSE < 0.04 and 1.27, respectively. GW demonstrated higher adsorption capacity and adsorption maxima for NVP with Kd and qm values of ∼ 2.54 L/g and ∼ 48.31 mg/g, compared to ∼ 1.48 L/g and ∼ 4.41 mg/g obtained for EFV adsorption. Isotherm parameters suggest that GW adsorbed NVP slightly better with stronger binding strength than EFV, with removal efficiencies of 84% (NVP) and 80% (EFV) under optimum conditions. A heterogeneous adsorption mechanism was suggested for GW-EFV sorption, in contrast to a less heterogeneous and multilayer adsorption mechanism for GW-NVP adsorption. NVP adsorption is a spontaneous exothermic process, while GW-EFV interaction is a spontaneous endothermic process. Experimental results were supported by computational studies, which revealed the influence of strong dispersion interactions and H-bonding at specific pH ranges.en_ZA
dc.description.departmentChemistryen_ZA
dc.description.librarianhj2022en_ZA
dc.description.sponsorshipThe University of Pretoria Commonwealth Doctoral Scholarship (AA) and the Rand Water Professorial Chair program (PF).en_ZA
dc.description.urihttps://www.sciencedirect.com/journal/applied-surface-science-advancesen_ZA
dc.identifier.citationAdeola, A.O., De Lange, J. & Forbes, P.B.C. 2021, 'Adsorption of antiretroviral drugs, efavirenz and nevirapine from aqueous solution by graphene wool : kinetic, equilibrium, thermodynamic and computational studies', Applied Surface Science Advances, vol. 6, art. 100157, pp. 1-12, doi : 10.1016/j.apsadv.2021.100157.en_ZA
dc.identifier.issn2666-5239
dc.identifier.other10.1016/j.apsadv.2021.100157
dc.identifier.urihttp://hdl.handle.net/2263/84647
dc.language.isoenen_ZA
dc.publisherElsevieren_ZA
dc.rights© 2021 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license.en_ZA
dc.subjectEfavirenz (EFV)en_ZA
dc.subjectNevirapine (NVP)en_ZA
dc.subjectAntiretroviral drugsen_ZA
dc.subjectEmerging contaminanten_ZA
dc.subjectGraphene woolen_ZA
dc.titleAdsorption of antiretroviral drugs, efavirenz and nevirapine from aqueous solution by graphene wool : kinetic, equilibrium, thermodynamic and computational studiesen_ZA
dc.typeArticleen_ZA

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